ACCESSION: CO000194
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Fenbendazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₃N₃O₂S
CH$EXACT_MASS: 299.07285
CH$SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: PUBCHEM CID:3334
CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040672

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 300.08079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-772531394a7b47426d88
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  103.0421 183.399 18
  104.0377 375.556 38
  109.0116 627.974 63
  122.0066 407.778 41
  131.0482 2219.608 222
  159.0421 10000 999
  171.0276 169.346 17
  190.0075 983.66 98
  191.0157 451.176 45
  198.0381 152.876 15
  225.0489 210 21
  240.0596 131.83 13
  268.0538 743.137 74
//